methyl 3-{[2-(2-chloro-4-fluorophenoxymethyl)-1,3-oxazol-4-yl]formamido}propanoate

• ChemBase ID: 408942
• Molecular Formular: C15H14ClFN2O5
• Molecular Mass: 356.7334632
• Monoisotopic Mass: 356.05752746
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1coc(n1)COc1ccc(cc1Cl)F
• InChI: InChI=1S/C15H14ClFN2O5/c1-22-14(20)4-5-18-15(21)11-7-24-13(19-11)8-23-12-3-2-9(17)6-10(12)16/h2-3,6-7H,4-5,8H2,1H3,(H,18,21)
• InChIKey: YGECKQBIHXGVAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[2-(2-chloro-4-fluorophenoxymethyl)-1,3-oxazol-4-yl]formamido}propanoate
• IUPAC Traditional name: methyl 3-{[2-(2-chloro-4-fluorophenoxymethyl)-1,3-oxazol-4-yl]formamido}propanoate
• Synonyms: methyl N-({2-[(2-chloro-4-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-beta-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.211069
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6229088
• LogD (pH = 7.4): 1.622903
• Log P: 1.622909
• Molar Refractivity: 81.3476 cm^3
• Polarizability: 31.255014 Å^3
• Polar Surface Area: 90.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.47
• LOG S: -4.43
• Polar Surface Area: 90.66 Å^2
• Rotatable Bonds: 7